Molecular dynamics study on the structure and transport properties of molten Li2SO4-Na2SO4 system

被引：0

作者：

Matsunaga, Shigeki ^{[1
]}

机构：

[1] Nagaoka Coll, Natl Inst Technol, Gen Educ, Nagaoka, Niigata 9408532, Japan

来源：

PHYSICS AND CHEMISTRY OF LIQUIDS | 2022年 / 60卷 / 02期

关键词：

Molecular dynamics; non-equilibrium; Li2SO4; Na2SO4; thermal conductivity; PADDLE-WHEEL; CATION-TRANSPORT; LITHIUM-SULFATE; LINASO4; PHASES; LI2SO4; CONDUCTIVITY; MECHANISM; LIAGSO4; AGBR;

D O I：

10.1080/00319104.2021.1939026

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Molecular dynamics (MD) simulations on the molten state of Li2SO4-Na2SO4 have been performed to investigate the structure and the transport properties. In MD, the screened Born-Mayer type pair-potentials including the effect of polarisability of ions. The three-body potentials have also been used for S and O ions. MD simulations are carried out in the equilibrium and non-equilibrium state. The structure, conductivity, and thermal conductivity are calculated. The thermal conductivity has been obtained by non-equilibrium MD, which agreed well with the experiment in literature.

引用

页码：190 / 202

页数：13

共 50 条

[21] THE SYSTEM NA2SO4-LI2SO4-H2O AT O DEGREES
SKARULIS, JA
HORAN, HA
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1955, 77 (13) : 3489 - 3490
[22] ELECTRICAL CONDUCTIVITY AND DENSITY OF MOLTEN SYSTEMS LI2SO4-ZNSO4 AND NA2SO4-ZNSO4
JOSEFSON, AM
KVIST, A
ZEITSCHRIFT FUR NATURFORSCHUNG PART A-ASTROPHYSIK PHYSIK UND PHYSIKALISCHE CHEMIE, 1970, A 25 (12): : 1918 - &
[23] MECHANISM OF Ni-Zn FERRITE FORMATION IN THE PRESENCE OF MOLTEN Li2SO4-Na2SO4.
Hayashi, Yoshihiro
Kimura, Toshio
Yamaguchi, Takashi
Journal of the American Ceramic Society, 1986, 69 (04): : 322 - 325
[24] LI2SO4-NA2SO4-CS2SO4-H2O SYSTEM AT 25-DEGREES-C
SHEVCHUK, VG
KOVALEV, AE
SHEVCHUK, AV
ZHURNAL NEORGANICHESKOI KHIMII, 1991, 36 (01): : 272 - 275
[25] INFRARED-SPECTRA OF MOLTEN LI2SO4,NA2SO4,K2SO4,K2SO4,RB2SO4,AG2SO4 BY MEANS OF EMISSION-SPECTROMETRY
KUSABIRAKI, K
JOURNAL OF THE JAPAN INSTITUTE OF METALS, 1981, 45 (09) : 896 - 901
[26] Study of the system Li2SO4-Na,SO4, phase diagram and characterization of the LiNaSO4
Mata, J
Solans, X
Font-Bardia, M
BOLETIN DE LA SOCIEDAD ESPANOLA DE CERAMICA Y VIDRIO, 2004, 43 (04): : 810 - 814
[27] ALUMINALESS COMPOSITE SOLID ELECTROLYTES I - ENHANCED ELECTRICAL TRANSPORT IN BETA-LI2SO4-NA2SO4 SYSTEM
CHAKLANOBIS, S
SHAHI, K
SYAL, RK
SOLID STATE IONICS, 1990, 44 (1-2) : 107 - 117
[28] K2SO4-NA2SO4-MNSO4 SYSTEM
IVANOV, VS
ZHURNAL NEORGANICHESKOI KHIMII, 1985, 30 (07): : 1828 - 1830
[29] ENTHALPY OF DILUTION OF AQUEOUS NA2SO4 AND LI2SO4
THOMPSON, PT
SMITH, DE
WOOD, RH
JOURNAL OF CHEMICAL AND ENGINEERING DATA, 1974, 19 (04): : 386 - 388
[30] ELECTRICAL CONDUCTIVITY OF SOLID AND MOLTEN 6LI2SO4 AND 7LI2SO4
KVIST, A
ZEITSCHRIFT FUR NATURFORSCHUNG PART A-ASTROPHYSIK PHYSIK UND PHYSIKALISCHE CHEMIE, 1966, A 21 (04): : 487 - &

← 1 2 3 4 5 →